1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one

C22H28FN7O2 — CID 153245385

IUPAC1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one
SMILESCCCCC(=O)c1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)n[nH]1
InChIInChI=1S/C22H28FN7O2/c1-2-3-4-18(31)17-9-19(28-27-17)25-22-24-10-16(23)20(26-22)29-11-14-7-8-15(12-29)30(14)21(32)13-5-6-13/h9-10,13-15H,2-8,11-12H2,1H3,(H2,24,25,26,27,28)/t14-,15+
InChIKeyWSGNUPNJJJQFFB-GASCZTMLSA-N
MW441.51 g/mol
LogP3.04
Rot. Bonds8

About 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one

1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one (PubChem CID 153245385) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one
PubChem CID153245385
Molecular FormulaC22H28FN7O2
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Name1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one
SMILESCCCCC(=O)c1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)n[nH]1
InChIInChI=1S/C22H28FN7O2/c1-2-3-4-18(31)17-9-19(28-27-17)25-22-24-10-16(23)20(26-22)29-11-14-7-8-15(12-29)30(14)21(32)13-5-6-13/h9-10,13-15H,2-8,11-12H2,1H3,(H2,24,25,26,27,28)/t14-,15+
InChIKeyWSGNUPNJJJQFFB-GASCZTMLSA-N
XLogP3.04
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one with MolForge

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Related Compounds

US9663526, Example 2
CID 118878202
5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-1H-pyrazole-3-carboxamide
CID 91923176
N-[5-(3-methylbutyl)-1H-pyrazol-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 137982261
3-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1-propylpyrazole-5-carboxamide
CID 132164715
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide
CID 128994043
5-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 137876573
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 145869096
5-cyclopropyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 45823140
[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 71926740
(2-cyclopropylpyrimidin-4-yl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926848
N-(3-cyclopropyl-1-pyrimidin-2-ylpyrazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 72017421
(5-cyclopropyl-1H-pyrazol-3-yl)-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72915544

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one?
The IUPAC name of 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one (CID 153245385) is 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one.
What is the SMILES notation for 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one?
The canonical SMILES for 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one is CCCCC(=O)c1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)C3CC3)n2)n[nH]1.
What is the InChIKey of 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one?
The InChIKey is WSGNUPNJJJQFFB-GASCZTMLSA-N. The full InChI is InChI=1S/C22H28FN7O2/c1-2-3-4-18(31)17-9-19(28-27-17)25-22-24-10-16(23)20(26-22)29-11-14-7-8-15(12-29)30(14)21(32)13-5-6-13/h9-10,13-15H,2-8,11-12H2,1H3,(H2,24,25,26,27,28)/t14-,15+.
What are the key properties of 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one?
1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one has a molecular weight of 441.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(1R,5S)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-1H-pyrazol-5-yl]pentan-1-one is sourced from PubChem (CID 153245385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).